Information card for entry 1540579

Structure parameters

• Chemical name: O-(4-nitrobenzyl)-(R)-1k
• Formula: C26 H29 F3 N2 O5
• Calculated formula: C26 H29 F3 N2 O5
• SMILES: c12c(cccc1)C(=O)N([C@@]2(C(F)(F)F)O[C@@H]1[C@H](CC[C@H](C)C1)C(C)C)OCc1ccc(cc1)N(=O)=O
• Title of publication: Chemo- and regioselective oxygenation of C(sp3)‒H bonds in aliphatic alcohols using a covalently bound directing activator and atmospheric oxygen
• Authors of publication: Ozawa, Jun; Tashiro, Masayuki; Ni, Jizhi; Oisaki, Kounosuke; Kanai, Motomu
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 1904
• a: 7.9683 ± 0.0002 Å
• b: 12.0495 ± 0.0003 Å
• c: 25.4584 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2444.36 ± 0.1 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1456
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2223
• Weighted residual factors for all reflections included in the refinement: 0.3199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No